2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile

C19H21N3O3S — CID 110349417

IUPAC2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCOc1ccc(C(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-24-16-6-5-14(12-17(16)25-2)19(23)22-9-7-21(8-10-22)15(13-20)18-4-3-11-26-18/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyAFFAJVRUWXIQQH-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.79
Rot. Bonds5

About 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349417) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349417
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCOc1ccc(C(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-24-16-6-5-14(12-17(16)25-2)19(23)22-9-7-21(8-10-22)15(13-20)18-4-3-11-26-18/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyAFFAJVRUWXIQQH-UHFFFAOYSA-N
XLogP2.79
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349415
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349439
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 18569372
(4-ethoxy-3-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801509
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349425
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349417) is 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is COc1ccc(C(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is AFFAJVRUWXIQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-24-16-6-5-14(12-17(16)25-2)19(23)22-9-7-21(8-10-22)15(13-20)18-4-3-11-26-18/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 371.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).